Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters

2021 ◽  
Vol 23 (14) ◽  
pp. 8739-8751
Author(s):  
Priscilla Felício-Sousa ◽  
Karla F. Andriani ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Adsorption Properties ◽  
Functional Theory

Here, we report a theoretical investigation, based on density functional theory, into the role of the d-states occupation on the adsorption properties of CH4, CO, H2 and CH3OH on 3d 13-atom transition-metal (TM13) clusters (TM = Fe, Co, Ni, Cu).

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

scholarly journals Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes

2017 ◽  
Vol 19 (11) ◽  
pp. 8076-8081 ◽  
Author(s):  
Yongju Lee ◽  
Dae-Gyeon Kwon ◽  
Gunn Kim ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Acetylsalicylic Acid ◽  
Ab Initio ◽  
Density Functional ◽  
Carbon Nitride ◽  
Adsorption Properties ◽  
Graphitic Carbon Nitride ◽  
Ab Initio Study ◽  
Functional Theory

Using density functional theory, we investigate the adsorption properties of acetylsalicylic acid (aspirin) on the outer surfaces of a (10,0) carbon nanotube (CNT) and a (8,0) triazine-based graphitic carbon nitride nanotube (CNNT).

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101216-101225 ◽  
Author(s):  
Renan Augusto Pontes Ribeiro ◽  
Sergio Ricardo de Lazaro ◽  
Carlo Gatti
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Multiferroic Properties ◽  
Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

scholarly journals Glycerol adsorption on a defected Pt6/Pt(100) substrate: a density functional theory investigation within the D3 van der Waals correction

RSC Advances ◽  
2017 ◽  
Vol 7 (28) ◽  
pp. 17122-17127 ◽  
Author(s):  
Polina Tereshchuk ◽  
Rafael C. Amaral ◽  
Yohanna Seminovski ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Van Der Waals ◽  
Adsorption Properties ◽  
Functional Theory

We report an ab initio investigation to obtain an improved atomistic understanding of the adsorption properties of glycerol on a defected Pt6/Pt(100) substrate.

scholarly journals Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and ab initio calculations

2021 ◽  
Author(s):  
Michal Fečík ◽  
Philipp N. Plessow ◽  
Felix Studt
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Large Cluster ◽  
Side Chain ◽  
Chain Mechanism ◽  
Functional Theory ◽  
Mto Process

The side-chain mechanism of the methanol-to-olefins process over the H-SSZ-13 acidic zeolite was investigated using periodic density functional theory with corrections from highly accurate ab intio calculations on large cluster models.

scholarly journals Theoretical investigation on the effect of the ligand on bis-silylation of C(sp)–C(sp) by Ni complexes

RSC Advances ◽  
2022 ◽  
Vol 12 (2) ◽  
pp. 1005-1010
Author(s):  
Li Hui ◽  
He Yuhan ◽  
Wang Jiaqi
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Transition Metal ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Active Catalyst ◽  
Organic Ligand ◽  
Organic Complex ◽  
Functional Theory ◽  
Rate Determining Step

Density functional theory (DFT) is used to study the bis-silylation of alkynes catalyzed by a transition metal nickel–organic complex; the active catalyst, the organic ligand, the reaction mechanism, and rate-determining step are discussed in this paper.

The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

2019 ◽  
Vol 21 (16) ◽  
pp. 8434-8444 ◽  
Author(s):  
Paulo C. D. Mendes ◽  
Rafael Costa-Amaral ◽  
Janaina F. Gomes ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
Density Functional ◽  
Dispersion Correction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Oh Groups ◽  
Transition Metal Surfaces ◽  
Hydroxy Groups

Alcohol reactivity is strongly affected by the OH groups. Here, we report the effect of the number and positions of OH groups on the adsorption of C3 molecules on close-packed transition metal surfaces through an ab initio method.

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

Study on key step of 1,3-butadiene formation from ethanol on MgO/SiO2

RSC Advances ◽  
2015 ◽  
Vol 5 (33) ◽  
pp. 25959-25966 ◽  
Author(s):  
Minhua Zhang ◽  
Meixiang Gao ◽  
Jianyue Chen ◽  
Yingzhe Yu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Crystal Defects ◽  
Functional Theory ◽  
P Adsorption ◽  
Mgo Surface

Adsorption properties of ethanol on different MgO/SiO2 surfaces were researched using density functional theory and the result is that ethanol is mainly adsorbed on MgO surface. The role of SiO2 in increasing the MgO crystal defects in the MgO/SiO2 has been obtained.

Sign in / Sign up

Export Citation Format

Share Document